#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/15/4031510.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4031510
loop_
_publ_author_name
'Edwards, A.J.'
_publ_section_title
;
 Crystal Structure of Rhenium oxide Tetrachloride
;
_journal_name_full
;
Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry 
(1972-)
;
_journal_page_first              582
_journal_page_last               584
_journal_volume                  1972
_journal_year                    1972
_chemical_formula_sum            'Cl4 O Re'
_chemical_name_systematic        'Re O Cl4'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.5
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.61
_cell_length_b                   5.76
_cell_length_c                   18.51
_cell_volume                     1213.479
_citation_journal_id_ASTM        JCDTBI
_cod_data_source_file            Edwards_JCDTBI_1972_54.cif
_cod_data_source_block           Cl4O1Re1
_cod_original_formula_sum        'Cl4 O1 Re1'
_cod_database_code               4031510
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cl1 Cl-1 0.5836 0.2407 0.1441 1 0.0
O1 O-2 0.181 -0.1628 0.144 1 0.0
Cl2 Cl-1 0.2813 0.6706 0.0015 1 0.0
Cl7 Cl-1 -0.0883 -0.1383 0.1075 1 0.0
Cl6 Cl-1 0.4045 0.2529 -0.0335 1 0.0
Cl8 Cl-1 0.1047 -0.1437 0.2833 1 0.0
O2 O-2 0.3207 0.213 0.101 1 0.0
Re2 Re+6 0.4037 0.3921 0.0808 1 0.0
Cl4 Cl-1 0.0334 0.2819 0.0716 1 0.0
Re1 Re+6 0.0971 0.0084 0.1677 1 0.0
Cl3 Cl-1 0.461 0.6553 0.1779 1 0.0
Cl5 Cl-1 0.2214 0.2863 0.246 1 0.0
